LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Tethered nanorods

atom_style	molecular

read_data	data.rigid.tnr
  orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5600 atoms
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  1600 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

# Specify bond parameters

bond_style	fene
bond_coeff	1 30.0 1.5 1.0 1.0

special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors

# Specify initial velocities

velocity	all create 1.4 109345

# Specify rigid components

group		rods type 2
4000 atoms in group rods
group		tethers	subtract all rods
1600 atoms in group tethers

neigh_modify 	exclude	molecule/intra rods delay 0 every 1

# Specify the pair potentials

pair_style	lj/cut	2.5
pair_modify	shift	yes
pair_coeff	* * 1.0	1.0 1.122
pair_coeff	2 2 1.0 1.0 2.5

# Specify output

thermo	100
thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz
thermo_modify flush yes lost warn

timestep	0.005

fix	1	rods	rigid molecule
800 rigid bodies with 4000 atoms
fix	2	tethers	nve
fix	3	all	langevin 1.4 1.4 1.0 437624

run	5000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 45 45 45
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.769 | 7.769 | 7.769 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
       0    1.3963219    5.9478449    7.0445809  0.048565317      9.13595       62.244       62.244       62.244 0.0091983659   0.11850113  0.017996458 
     100    1.3418512    5.9671777    7.0211299  0.025020362    8.0985822       62.244       62.244       62.244   0.02036076  0.038265078  0.016435248 
     200    1.3730638    5.9750802    7.0535483 0.0053287535    7.2830205       62.244       62.244       62.244 -0.00054924195 0.0092396988 0.0072958036 
     300     1.376262    5.9821642    7.0631443 0.0055536521    7.3023013       62.244       62.244       62.244 0.0033577704 0.0069111861 0.0063919998 
     400    1.3782954    5.9983628      7.08094 0.0020507385     7.169251       62.244       62.244       62.244 -0.0060862717 0.0098998072 0.0023386801 
     500     1.386863    6.0053312    7.0946377 -0.0009847031    7.0522334       62.244       62.244       62.244 -0.0038708372 0.0005697804 0.00034694745 
     600    1.4069849    6.0035719    7.1086832 0.0047883912    7.3148858       62.244       62.244       62.244  0.001069365 0.0078059505 0.0054898581 
     700    1.4423187    5.9982171    7.1310812  0.012141001    7.6539093       62.244       62.244       62.244 0.0094765272  0.011007593  0.015938883 
     800    1.4303878    5.9968168    7.1203098 -0.00081349095    7.0852784       62.244       62.244       62.244 0.0011153812 0.00041597298 -0.0039718271 
     900    1.4140538    5.9838168    7.0944803   0.00207609     7.183883       62.244       62.244       62.244 0.00043409671 0.0022778944 0.0035162788 
    1000    1.3906567     5.988119    7.0804053 0.0022005856    7.1751692       62.244       62.244       62.244 0.0077268425 -0.0022042977 0.0010792119 
    1100    1.3921992    5.9892203    7.0827181 0.0035041977    7.2336194       62.244       62.244       62.244 -0.0037576823 0.0040827951   0.01018748 
    1200    1.3968803    5.9795846    7.0767592 -0.0031072146    6.9429532       62.244       62.244       62.244 -0.0077387449 0.0033056124 -0.0048885115 
    1300    1.3755848    5.9739757    7.0544239 0.0092247106    7.4516677       62.244       62.244       62.244 0.0092788748  0.010737194 0.0076580625 
    1400    1.3847985    5.9703631    7.0580481 0.0071703598    7.3668254       62.244       62.244       62.244 0.0080485848  0.012260474  0.001202021 
    1500    1.4190051     5.956946    7.0714985 0.0035992903    7.2264948       62.244       62.244       62.244 -0.0055125437   0.01038369 0.0059267242 
    1600    1.3980036    5.9671666    7.0652236 0.0061819851    7.3314385       62.244       62.244       62.244 0.0062429141 0.0035120077 0.0087910334 
    1700    1.4276062    5.9610381    7.0823462  0.007832375    7.4196319       62.244       62.244       62.244 0.0083316819 0.0058394292  0.009326014 
    1800    1.4112769    5.9630595    7.0715419 0.0068032101    7.3645087       62.244       62.244       62.244 0.0065502252 0.0062317255 0.0076276797 
    1900    1.4276973    5.9489341    7.0703139  0.008397746    7.4319462       62.244       62.244       62.244    0.0148941 0.0032963108 0.0070028268 
    2000    1.4056158    5.9564624    7.0604983 0.0090470732    7.4500926       62.244       62.244       62.244  0.011871718 0.0086681344 0.0066013673 
    2100    1.3924778    5.9483611    7.0420778 0.0088893819    7.4248814       62.244       62.244       62.244  0.010247454 0.0097830093 0.0066376825 
    2200    1.3760401    5.9435877    7.0243935 -0.0042972782    6.8393397       62.244       62.244       62.244 -0.0050064436 -0.0046216999 -0.0032636911 
    2300    1.4191937    5.9334036    7.0481042 0.0047000032    7.2505006       62.244       62.244       62.244 0.0057709635 0.0044949165 0.0038341296 
    2400    1.4213285    5.9472214    7.0635988  0.010197674    7.5027414       62.244       62.244       62.244  0.008373826 0.0090537939  0.013165402 
    2500    1.4153808    5.9421661    7.0538718 0.00015906306    7.0607216       62.244       62.244       62.244  0.002351621 -0.0019814986 0.00010706677 
    2600    1.4014223    5.9431386    7.0438807 0.0070733749    7.3484816       62.244       62.244       62.244 0.0054143871  0.010055843 0.0057498948 
    2700    1.4138077    5.9369067     7.047377 0.0024268842    7.1518859       62.244       62.244       62.244 0.0052918436 0.0014960353 0.00049277371 
    2800     1.432192    5.9347676    7.0596777 0.0077670448    7.3941501       62.244       62.244       62.244  0.012668421 0.0059113033 0.0047214106 
    2900    1.3938659     5.921023      7.01583 0.0053751198    7.2472989       62.244       62.244       62.244 0.0020490372 0.0076566093  0.006419713 
    3000     1.390221    5.9205014    7.0124455 -0.0010750977    6.9661485       62.244       62.244       62.244 0.0019519817 -0.0041878885 -0.00098938611 
    3100    1.4205722    5.9178284    7.0336117 0.0098735475    7.4587965       62.244       62.244       62.244 0.0040973361  0.012167268  0.013356039 
    3200     1.398418    5.9150349    7.0134173 0.0061541841    7.2784351       62.244       62.244       62.244 0.0067621815  0.011952563 -0.00025219251 
    3300    1.4269859    5.9148727    7.0356937 0.0060623879    7.2967584       62.244       62.244       62.244  0.012956234 -2.4806661e-05 0.0052557362 
    3400     1.434286    5.9356705    7.0622253 0.00027315892    7.0739884       62.244       62.244       62.244 -0.00054959866 0.0052526278 -0.0038835524 
    3500    1.4416809    5.9228153    7.0551783 0.0083382977    7.4142506       62.244       62.244       62.244  0.007399393 0.0030328007  0.014582699 
    3600    1.4136063    5.9039442    7.0142562 0.0019712004    7.0991421       62.244       62.244       62.244 -0.00032316149 0.0035029874 0.0027337752 
    3700    1.4333819    5.9120101    7.0378548 0.0071287182    7.3448389       62.244       62.244       62.244 0.0064768218 0.0046765361  0.010232797 
    3800    1.3659481    5.9032873    6.9761663 -0.0054033416    6.7434821       62.244       62.244       62.244 -0.0073943479 -0.0082831992 -0.00053247772 
    3900    1.3963222    5.9042998    7.0010361 0.0053310264    7.2306062       62.244       62.244       62.244 0.0081855739 0.0048806019 0.0029269034 
    4000    1.4125482    5.9060665    7.0155474 0.0028450296     7.138063       62.244       62.244       62.244 0.0052588294 0.00072395285 0.0025523065 
    4100    1.3943951    5.9040875    6.9993102 0.0058050223    7.2492919       62.244       62.244       62.244 0.0060579697 0.0024782584 0.0088788387 
    4200    1.4249768    5.8906371    7.0098801 0.0030210669    7.1399763       62.244       62.244       62.244  0.006174431 -0.002079586 0.0049683557 
    4300    1.3899801    5.8966397    6.9883947 0.0057285402    7.2350829       62.244       62.244       62.244 0.0049048136 0.0021882328  0.010092574 
    4400    1.4414352     5.898628    7.0307981 0.0050932552    7.2501291       62.244       62.244       62.244 0.0057941393 0.0037951842 0.0056904421 
    4500    1.4092913    5.8922803    6.9992031 0.0012238869    7.0519073       62.244       62.244       62.244 0.0042907674 0.0014412643 -0.0020603711 
    4600    1.3779868    5.8928757    6.9752105 0.0020701322    7.0643566       62.244       62.244       62.244 0.0029283254 -0.0031683908  0.006450462 
    4700    1.4084635    5.9098782    7.0161508 -0.00052129502    6.9937023       62.244       62.244       62.244 -0.0018460523 -0.0018286314 0.0021107986 
    4800    1.4393258    5.9148464    7.0453597  0.015311954    7.7047386       62.244       62.244       62.244  0.014718813   0.01801777  0.013199278 
    4900    1.4500008    5.9076899    7.0465879 0.0075111779    7.3700419       62.244       62.244       62.244 0.0091865271 0.0080981174 0.0052488891 
    5000    1.4279632    5.9111567    7.0327453 -0.0014189553    6.9716408       62.244       62.244       62.244 -0.0046013754 0.0019937576 -0.001649248 
Loop time of 6.84203 on 1 procs for 5000 steps with 5600 atoms

Performance: 315695.745 tau/day, 730.777 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.53182    | 0.53182    | 0.53182    |   0.0 |  7.77
Bond    | 0.18231    | 0.18231    | 0.18231    |   0.0 |  2.66
Neigh   | 1.8709     | 1.8709     | 1.8709     |   0.0 | 27.34
Comm    | 0.18452    | 0.18452    | 0.18452    |   0.0 |  2.70
Output  | 0.0043087  | 0.0043087  | 0.0043087  |   0.0 |  0.06
Modify  | 3.8809     | 3.8809     | 3.8809     |   0.0 | 56.72
Other   |            | 0.1873     |            |       |  2.74

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1351 ave 1351 max 1351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    5254 ave 5254 max 5254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5254
Ave neighs/atom = 0.938214
Ave special neighs/atom = 0.571429
Neighbor list builds = 766
Dangerous builds = 0

# Replace fix rigid and fix langevin with new ones

unfix	1
unfix	3

fix	3	tethers langevin 1.4 1.4 1.0 198450

# Test different integrators for rods

fix	1 rods	rigid/nve molecule
800 rigid bodies with 4000 atoms
print 	"rigid/nve"
rigid/nve
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    5000    1.4279632    5.9111567    7.0327453  0.027874409    8.2331015       62.244       62.244       62.244  0.018992956  0.039655696  0.024974575 
    5100     1.439608    5.9052128    7.0359478 0.0060989863    7.2985885       62.244       62.244       62.244 0.0087364157  0.004022839 0.0055377041 
    5200    1.4120672    5.9102569      7.01936 0.0064301432    7.2962614       62.244       62.244       62.244 0.0082738077 0.0038925667 0.0071240551 
    5300    1.4452434    5.8842166    7.0193778  0.008172419    7.3713068       62.244       62.244       62.244 0.0077715647 0.0068924406 0.0098532518 
    5400    1.4170243     5.887522    7.0005186 0.0008656658    7.0377968       62.244       62.244       62.244 -9.1800583e-05 -0.0020237513 0.0047125493 
    5500    1.4209082    5.8758921    6.9919394 0.0093634084     7.395156       62.244       62.244       62.244 0.0088769348 0.0087092521  0.010504038 
    5600    1.4132978    5.8798939    6.9899636 0.0014877766    7.0540317       62.244       62.244       62.244 -0.0023427923  0.004559371  0.002246751 
    5700    1.4065053     5.887541    6.9922756 0.0028083452    7.1132114       62.244       62.244       62.244 0.0025188632  0.000510969 0.0053952035 
    5800    1.4079051    5.8940739     6.999908 0.0015946158    7.0685769       62.244       62.244       62.244 0.0037830287 0.00021751956 0.00078329927 
    5900    1.4076047    5.8941577    6.9997558  0.005189853    7.2232465       62.244       62.244       62.244 -0.00093244616 0.0096403542 0.0068616509 
    6000    1.4322772    5.8903539    7.0153309 0.00029752476    7.0281432       62.244       62.244       62.244  0.001913333 -0.00073790796 -0.00028285075 
Loop time of 1.40593 on 1 procs for 1000 steps with 5600 atoms

Performance: 307270.224 tau/day, 711.274 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.14844    | 0.14844    | 0.14844    |   0.0 | 10.56
Bond    | 0.036852   | 0.036852   | 0.036852   |   0.0 |  2.62
Neigh   | 0.40537    | 0.40537    | 0.40537    |   0.0 | 28.83
Comm    | 0.036592   | 0.036592   | 0.036592   |   0.0 |  2.60
Output  | 0.00085831 | 0.00085831 | 0.00085831 |   0.0 |  0.06
Modify  | 0.74053    | 0.74053    | 0.74053    |   0.0 | 52.67
Other   |            | 0.03729    |            |       |  2.65

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1347 ave 1347 max 1347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    5399 ave 5399 max 5399 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5399
Ave neighs/atom = 0.964107
Ave special neighs/atom = 0.571429
Neighbor list builds = 153
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/nvt molecule temp 1.4 1.4 1.0
800 rigid bodies with 4000 atoms
print 	"rigid/nvt"
rigid/nvt
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    6000    1.4322772    5.8903539    7.0153309  0.012980585     7.574314       62.244       62.244       62.244  0.058317363 0.0073619377 -0.026737547 
    6100    1.4199699    5.8764035    6.9917138 0.0054065561    7.2245364       62.244       62.244       62.244  0.009227645 0.0019623802 0.0050296432 
    6200    1.3976825    5.8924426    6.9902474 0.00043900876    7.0091524       62.244       62.244       62.244 -0.0023073124 -0.00049925318 0.0041235918 
    6300    1.4077283    5.8847362    6.9904313 0.0066398301    7.2763625       62.244       62.244       62.244 0.0058018934 0.0091933877 0.0049242093 
    6400    1.3749203    5.8817073    6.9616336 0.0074967162    7.2844648       62.244       62.244       62.244  0.012281887 0.0039781589 0.0062301027 
    6500    1.3467096    5.8881264    6.9458946 -0.00011926349    6.9407588       62.244       62.244       62.244 0.0030721967 -0.0013265863 -0.0021034009 
    6600    1.3646558    5.8739857    6.9458497 0.0056064043    7.1872784       62.244       62.244       62.244 0.0059660337 0.0057680048 0.0050851745 
    6700    1.3927251     5.883612    6.9775229 0.0025583824    7.0876946       62.244       62.244       62.244 0.0030974706 0.0018499606  0.002727716 
    6800    1.4016999    5.9015886    7.0025488 0.0039070678    7.1707989       62.244       62.244       62.244 0.0068320586 0.0020056859  0.002883459 
    6900    1.4136745    5.8914714     7.001837 0.0051755091      7.22471       62.244       62.244       62.244 0.0028467792 0.0094052519 0.0032744962 
    7000    1.4286639     5.893567    7.0157059 0.0062957476    7.2868198       62.244       62.244       62.244 0.0047242086 0.0093408867 0.0048221474 
Loop time of 1.41045 on 1 procs for 1000 steps with 5600 atoms

Performance: 306284.404 tau/day, 708.992 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.1497     | 0.1497     | 0.1497     |   0.0 | 10.61
Bond    | 0.036719   | 0.036719   | 0.036719   |   0.0 |  2.60
Neigh   | 0.40272    | 0.40272    | 0.40272    |   0.0 | 28.55
Comm    | 0.036315   | 0.036315   | 0.036315   |   0.0 |  2.57
Output  | 0.00085187 | 0.00085187 | 0.00085187 |   0.0 |  0.06
Modify  | 0.747      | 0.747      | 0.747      |   0.0 | 52.96
Other   |            | 0.03715    |            |       |  2.63

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1284 ave 1284 max 1284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    5677 ave 5677 max 5677 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5677
Ave neighs/atom = 1.01375
Ave special neighs/atom = 0.571429
Neighbor list builds = 151
Dangerous builds = 0
unfix	1

compute	myTemp all temp

fix	1 rods	rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0         dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/npt iso"
rigid/npt iso
fix_modify 1 temp myTemp

run	1000
Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    7000    1.4286639     5.893567    7.0157059  0.032101512    8.3980939       62.244       62.244       62.244 0.0040045405  0.040447803  0.051852194 
    7100    1.4709161    5.8870949    7.0424207  0.019697134    7.6953761    57.045689    57.045689    57.045689  0.012929484  0.020492532  0.025669387 
    7200    1.5163078    5.8421187    7.0330973  0.018916867      7.46241    50.277171    50.277171    50.277171  0.017823354  0.026688031  0.012239218 
    7300    1.5675309    5.7752739    7.0064855  0.022899743    7.3829781    45.154874    45.154874    45.154874  0.019324617  0.024318577  0.025056034 
    7400    1.5432228    5.7513096    6.9634284  0.024381819     7.272744    41.416613    41.416613    41.416613  0.032026791  0.022254425  0.018864241 
    7500    1.5511419    5.7072564    6.9255953  0.030632381    7.2405167    38.613262    38.613262    38.613262  0.041572196  0.012539031  0.037785916 
    7600    1.5437461    5.6656571    6.8781869  0.031293788    7.1486082    36.440994    36.440994    36.440994  0.036220762   0.02125772  0.036402883 
    7700    1.5873874    5.6134986    6.8603063   0.04807003     7.221002    34.765744    34.765744    34.765744  0.031608235  0.053442472  0.059159381 
    7800    1.5079648     5.601961    6.7863866  0.031128515    6.9971673     33.59594     33.59594     33.59594  0.032932226  0.015950578  0.044502741 
    7900    1.4737447    5.5644198    6.7219673  0.099246661    7.3415696    32.698542    32.698542    32.698542  0.071386679   0.10758014   0.11877317 
    8000    1.4727947    5.5161158    6.6729171  0.072190554    7.0973199    32.050043    32.050043    32.050043  0.072806068   0.06277287  0.080992723 
Loop time of 3.15299 on 1 procs for 1000 steps with 5600 atoms

Performance: 137012.841 tau/day, 317.159 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.37069    | 0.37069    | 0.37069    |   0.0 | 11.76
Bond    | 0.05046    | 0.05046    | 0.05046    |   0.0 |  1.60
Neigh   | 1.4844     | 1.4844     | 1.4844     |   0.0 | 47.08
Comm    | 0.081178   | 0.081178   | 0.081178   |   0.0 |  2.57
Output  | 0.00083494 | 0.00083494 | 0.00083494 |   0.0 |  0.03
Modify  | 1.1163     | 1.1163     | 1.1163     |   0.0 | 35.41
Other   |            | 0.0491     |            |       |  1.56

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2954 ave 2954 max 2954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    25585 ave 25585 max 25585 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 25585
Ave neighs/atom = 4.56875
Ave special neighs/atom = 0.571429
Neighbor list builds = 334
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/npt x"
rigid/npt x
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    8000    1.4727947    5.5161158    6.6729171   0.13628586    7.4741313    32.050043    32.050043    32.050043 -0.030897367   0.27196335    0.1677916 
    8100    1.4522497    5.5136331    6.6542974  0.057107124    6.9895036    32.000184    32.050043    32.050043  0.049932793  0.056130194  0.065258384 
    8200    1.4407937    5.5014539    6.6331202  0.024119241    6.7733276    31.691157    32.050043    32.050043  0.041526366  0.022503949 0.0083274089 
    8300    1.4542258     5.496977    6.6391934  0.043395674     6.887667    31.215092    32.050043    32.050043  0.025407647  0.075227689  0.029551686 
    8400    1.4375595    5.4901345    6.6192605  0.013578023    6.6952098    30.494249    32.050043    32.050043 -0.0045150608  0.033500673  0.011748456 
    8500    1.4410736    5.4540565    6.5859426  0.017121222     6.679397    29.757445    32.050043    32.050043  0.035675932    -0.032105  0.047792733 
    8600    1.4372413    5.4150437    6.5439197  0.084045699    6.9949237    29.254706    32.050043    32.050043   0.10347392  0.073148157  0.075515024 
    8700    1.4299119    5.3982284    6.5213476 0.00045273296    6.5237411    28.822481    32.050043    32.050043 0.0093093459 0.0081538479 -0.016104995 
    8800    1.4677947    5.3637715    6.5166456  0.028621833    6.6651924    28.294159    32.050043    32.050043  0.033527613  0.036046563  0.016291323 
    8900    1.4625499    5.3483914    6.4971459  0.032843022    6.6649394    27.852402    32.050043    32.050043  0.040751528  0.055865445 0.0019120942 
    9000    1.4488382    5.3486741    6.4866589  0.087522574    6.9279711    27.488856    32.050043    32.050043  0.059432129   0.10936517  0.093770421 
Loop time of 3.09429 on 1 procs for 1000 steps with 5600 atoms

Performance: 139611.779 tau/day, 323.175 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.57714    | 0.57714    | 0.57714    |   0.0 | 18.65
Bond    | 0.051715   | 0.051715   | 0.051715   |   0.0 |  1.67
Neigh   | 1.223      | 1.223      | 1.223      |   0.0 | 39.52
Comm    | 0.066183   | 0.066183   | 0.066183   |   0.0 |  2.14
Output  | 0.00086594 | 0.00086594 | 0.00086594 |   0.0 |  0.03
Modify  | 1.1355     | 1.1355     | 1.1355     |   0.0 | 36.70
Other   |            | 0.03994    |            |       |  1.29

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3381 ave 3381 max 3381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    31737 ave 31737 max 31737 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31737
Ave neighs/atom = 5.66732
Ave special neighs/atom = 0.571429
Neighbor list builds = 169
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/nph molecule iso 0.05 0.05 1.0 dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/nph iso"
rigid/nph iso
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
    9000    1.4488382    5.3486741    6.4866589   0.20124138    7.5013717    27.488856    32.050043    32.050043   0.22160189   0.42145658 -0.039334342 
    9100    1.4408457    5.3612674    6.4929746  0.076331412    6.8758499    27.440968    31.994208    31.994208  0.083838068  0.041724506   0.10343166 
    9200    1.4870445    5.3340546    6.5020483   0.01010773    6.5521592    27.334266    31.869802    31.869802  0.024563803 -0.0068003493  0.012559737 
    9300    1.4376808    5.3295183    6.4587396   0.10720051    6.9752889    27.076116    31.568817    31.568817   0.11844426   0.10444301   0.09871425 
    9400    1.4621325    5.3011274    6.4495541  0.071127232    6.7846388    26.873295    31.332342    31.332342  0.091608834   0.02680694  0.094965923 
    9500    1.4463444    5.3005044    6.4365304 0.0011545049    6.4418432       26.664    31.088319    31.088319 -0.030551889  0.036011952 -0.0019965484 
    9600    1.4473406    5.2912939    6.4281024  0.066132857    6.7281169    26.537276    30.940568    30.940568   0.12276096  0.013455525   0.06218208 
    9700    1.4520445    5.2707214    6.4112246  0.077219765     6.757956    26.446587    30.834832    30.834832  0.073829267   0.11047347  0.047356559 
    9800    1.4825713     5.246644    6.4111243  0.061402527    6.6831281    26.327581    30.696078    30.696078  0.091860222  0.022619578   0.06972778 
    9900    1.4795219    5.2344495    6.3965347  0.086345107    6.7729623    26.187615    30.532888    30.532888  0.077396265   0.11142542   0.07021363 
   10000    1.4527053    5.2126819    6.3537041  0.045117764    6.5474705    26.057038    30.380645    30.380645  0.011087188  0.058029185  0.066236921 
Loop time of 3.25046 on 1 procs for 1000 steps with 5600 atoms

Performance: 132904.162 tau/day, 307.649 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.68223    | 0.68223    | 0.68223    |   0.0 | 20.99
Bond    | 0.05211    | 0.05211    | 0.05211    |   0.0 |  1.60
Neigh   | 1.2617     | 1.2617     | 1.2617     |   0.0 | 38.82
Comm    | 0.069407   | 0.069407   | 0.069407   |   0.0 |  2.14
Output  | 0.00085688 | 0.00085688 | 0.00085688 |   0.0 |  0.03
Modify  | 1.1438     | 1.1438     | 1.1438     |   0.0 | 35.19
Other   |            | 0.04037    |            |       |  1.24

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3756 ave 3756 max 3756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    37360 ave 37360 max 37360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 37360
Ave neighs/atom = 6.67143
Ave special neighs/atom = 0.571429
Neighbor list builds = 158
Dangerous builds = 0
unfix	1

fix	1 rods	rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0         couple xy dilate all
800 rigid bodies with 4000 atoms
print 	"rigid/nph xy couple"
rigid/nph xy couple
run	1000
Per MPI rank memory allocation (min/avg/max) = 7.795 | 7.795 | 7.795 Mbytes
Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz 
   10000    1.4527053    5.2126819    6.3537041  0.056937886    6.5982342    26.057038    30.380645    30.380645  -0.37001102   0.18554825   0.35527643 
   10100    1.4606958    5.2220088    6.3693071   0.10308269    6.8132489    26.093341    30.422971    30.380645   0.12567436  0.057087258   0.12648646 
   10200    1.4429187    5.2134399    6.3467753  0.022637194    6.4450326    26.195743    30.542365    30.380645  0.010739012  0.071921542 -0.014748971 
   10300    1.4559104    5.2293511    6.3728908 0.0079467818    6.4073504    26.182966    30.527467    30.380645 -0.014274944  0.032205181 0.0059101087 
   10400    1.4741126    5.2072221    6.3650586  0.095611559    6.7814715    26.240156    30.594148    30.380645  0.073579289  0.092441893   0.12081349 
   10500    1.4411698    5.2173262    6.3492878  0.010458046    6.3947259    26.208633    30.557393    30.380645  0.036794882 -0.0051462954 -0.00027444949 
   10600    1.4492728    5.1940541    6.3323802  0.042602534    6.5163992    26.132032    30.468083    30.380645  0.090116773 0.0022769844  0.035413845 
   10700    1.4599974    5.1895935    6.3363432   0.05533717     6.573197    26.013045    30.329352    30.380645  0.070180878   0.08084881  0.014981824 
   10800    1.4781084    5.1724704    6.3334454  0.031843587    6.4690539    25.947295    30.252692    30.380645 0.0041524129  0.077618702  0.013759645 
   10900    1.4410507    5.1708846    6.3027527  0.020221033    6.3881531    25.839719    30.127267    30.380645 -0.0014092876  0.014833141  0.047239245 
   11000    1.4150286    5.1756927    6.2871219  0.039768792      6.45242     25.63435    29.887821    30.380645  0.034930907  0.032278926  0.052096542 
Loop time of 3.43774 on 1 procs for 1000 steps with 5600 atoms

Performance: 125663.855 tau/day, 290.889 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.75066    | 0.75066    | 0.75066    |   0.0 | 21.84
Bond    | 0.053177   | 0.053177   | 0.053177   |   0.0 |  1.55
Neigh   | 1.3577     | 1.3577     | 1.3577     |   0.0 | 39.49
Comm    | 0.07294    | 0.07294    | 0.07294    |   0.0 |  2.12
Output  | 0.00086403 | 0.00086403 | 0.00086403 |   0.0 |  0.03
Modify  | 1.1612     | 1.1612     | 1.1612     |   0.0 | 33.78
Other   |            | 0.0412     |            |       |  1.20

Nlocal:    5600 ave 5600 max 5600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3904 ave 3904 max 3904 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    39666 ave 39666 max 39666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 39666
Ave neighs/atom = 7.08321
Ave special neighs/atom = 0.571429
Neighbor list builds = 159
Dangerous builds = 0

Total wall time: 0:00:22
